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BDBM50111006

E3L045995
Internal ID: BDB045995
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045995/BDB045995.sdf
Basic Properties
Compound ID
E3L045995
Internal ID
BDB045995
Molecular formula
C22H22N2O7
Molecular weight
426.425000
Exact mass
426.142701
XLogP
3.9928
TPSA
123.8600
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 8.87000000 nM
1 activity record(s) imported
InChIKey
HYOQMRYZQUGPRK-UHFFFAOYSA-N
SMILES
COc1cc(CCCc2oc(=O)[nH]c2O)ccc1OCc1nc(-c2ccco2)oc1C
Aliases
BDBM50111006 (preferred) 5-{3-[4-(2-Furan-2-yl-5-methyl-oxazol-4-ylmethoxy)-3-methoxy-phenyl]-propyl}-oxazolidine-2,4-dione (source_name) BDBM50111006 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50111006 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50111006 Open - 10.1021/jm010490l PMID: 11906293
PubChem CID53903254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CCCc2oc(=O)[nH]c2O)ccc1OCc1nc(-c2ccco2)oc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045995/BDB045995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045995/BDB045995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045995/BDB045995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045995/BDB045995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045995/BDB045995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50111006 EC50 8.87 nM Very high DOI: 10.1021/jm010490l
PMID: 11906293 		1